N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide

C25H25BrN4O2 — CID 42857024

IUPACN-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCCN(C(=O)c3cccc(Br)c3)CC2)nc1
InChIInChI=1S/C25H25BrN4O2/c1-18-6-2-3-9-22(18)24(31)28-21-10-11-23(27-17-21)29-12-5-13-30(15-14-29)25(32)19-7-4-8-20(26)16-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,31)
InChIKeyXVIMIAHXNRWTBT-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.76
Rot. Bonds4

About N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide

N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide (PubChem CID 42857024) has the molecular formula C25H25BrN4O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
PubChem CID42857024
Molecular FormulaC25H25BrN4O2
Molecular Weight493.41 g/mol
Exact Mass492.12
IUPAC NameN-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCCN(C(=O)c3cccc(Br)c3)CC2)nc1
InChIInChI=1S/C25H25BrN4O2/c1-18-6-2-3-9-22(18)24(31)28-21-10-11-23(27-17-21)29-12-5-13-30(15-14-29)25(32)19-7-4-8-20(26)16-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,31)
InChIKeyXVIMIAHXNRWTBT-UHFFFAOYSA-N
XLogP4.76
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide
CID 42856918
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42850069
N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 46053350
N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849983
N-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041970
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
CID 46053438
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857602
1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
CID 46053486
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857609
2-methyl-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 17123959
2-[(3-bromophenyl)methoxy]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 24658178

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide?
The IUPAC name of N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide (CID 42857024) is N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide?
The canonical SMILES for N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(N2CCCN(C(=O)c3cccc(Br)c3)CC2)nc1.
What is the InChIKey of N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide?
The InChIKey is XVIMIAHXNRWTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O2/c1-18-6-2-3-9-22(18)24(31)28-21-10-11-23(27-17-21)29-12-5-13-30(15-14-29)25(32)19-7-4-8-20(26)16-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,31).
What are the key properties of N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide?
N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide has a molecular weight of 493.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 42857024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).